Dereplication of crude plant extracts through liquid chromatography-mass spectrometry is a powerful technique for the discovery of novel natural products. Unfortunately, this technique is often plagued by a low level of confidence in natural product identification. This is mainly due to the lack of extensive chromatographic and mass spectrometric optimizations that result in improper and incomplete MS/MS fragmentation data. This study proposes a solution to this problem by the optimization of chromatographic separation and mass spectrometry parameters. We report herein a direct and high-throughput strategy for natural product dereplication in five Salvia species using high-resolution ESI-QTOF-MS/MS data. In the present study, we were able to identify a total of forty-seven natural products in crude extracts of five Salvia species using MS/MS fragmentation data. In addition to dereplication of Salvia species, quantitative profiling of twenty-one bioactive constituents of the genus was also performed on an ion trap mass spectrometer. For the quantitation study, method development focused on chromatographic optimizations to achieve maximum sensitivity. The developed dereplication and quantitation strategy can be extended to develop comprehensive metabolic profiles of other plant genera and species and thus can prove useful in the field of drug discovery from plants.

通过液相色谱-质谱法对植物粗提物进行去复制是发现新型天然产物的有力技术。不幸的是，这种技术常常因对天然产物鉴定的信心不足而困扰。这主要是由于缺乏广泛的色谱和质谱优化，从而导致MS / MS碎片数据不正确和不完整。这项研究通过优化色谱分离和质谱参数为这一问题提出了解决方案。我们在此报告了五个丹参中天然产物重复复制的直接和高通量策略物种使用高分辨率ESI-QTOF-MS / MS数据。在本研究中，我们能够使用MS / MS碎片数据鉴定5种丹参属植物的粗提物中的47种天然产物。除鼠尾草属物种的重复复制外，还在离子阱质谱仪上对属的二十一种生物活性成分进行了定量分析。对于定量研究，方法开发侧重于色谱优化以实现最大灵敏度。所开发的去重复和定量策略可以扩展为开发其他植物属和物种的综合代谢谱，因此可以证明在从植物中发现药物方面很有用。